4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid

C13H13N3O4 — CID 170168216

IUPAC4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid
SMILESO=Cc1ccc2onc(N3CCN(C(=O)O)CC3)c2c1
InChIInChI=1S/C13H13N3O4/c17-8-9-1-2-11-10(7-9)12(14-20-11)15-3-5-16(6-4-15)13(18)19/h1-2,7-8H,3-6H2,(H,18,19)
InChIKeyRPADMECTYXKTLS-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.44
Rot. Bonds2

About 4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid

4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid (PubChem CID 170168216) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid
PubChem CID170168216
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid
SMILESO=Cc1ccc2onc(N3CCN(C(=O)O)CC3)c2c1
InChIInChI=1S/C13H13N3O4/c17-8-9-1-2-11-10(7-9)12(14-20-11)15-3-5-16(6-4-15)13(18)19/h1-2,7-8H,3-6H2,(H,18,19)
InChIKeyRPADMECTYXKTLS-UHFFFAOYSA-N
XLogP1.44
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid (CID 170168216) is 4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid is O=Cc1ccc2onc(N3CCN(C(=O)O)CC3)c2c1.
What is the InChIKey of 4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid?
The InChIKey is RPADMECTYXKTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-8-9-1-2-11-10(7-9)12(14-20-11)15-3-5-16(6-4-15)13(18)19/h1-2,7-8H,3-6H2,(H,18,19).
What are the key properties of 4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid?
4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-formyl-1,2-benzoxazol-3-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170168216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).